2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile

C17H14BrFN2 — CID 107533583

IUPAC2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCCc3ccccc32)c(F)c1Br
InChIInChI=1S/C17H14BrFN2/c18-16-12(10-20)8-9-15(17(16)19)21-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,21H,3,5,7H2
InChIKeySIGMYPMHBALGHL-UHFFFAOYSA-N
MW345.22 g/mol
LogP4.95
Rot. Bonds2

About 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile

2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile (PubChem CID 107533583) has the molecular formula C17H14BrFN2 and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
PubChem CID107533583
Molecular FormulaC17H14BrFN2
Molecular Weight345.22 g/mol
Exact Mass344.03
IUPAC Name2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCCc3ccccc32)c(F)c1Br
InChIInChI=1S/C17H14BrFN2/c18-16-12(10-20)8-9-15(17(16)19)21-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,21H,3,5,7H2
InChIKeySIGMYPMHBALGHL-UHFFFAOYSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107276271
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzene-1,3-dicarbonitrile
CID 133498362
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 107534235
6-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyridine-3-carbonitrile
CID 62306461
2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
CID 63476587
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 82789255
4-(azetidin-3-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537713
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681
N-(5-fluoro-2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62376615

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile (CID 107533583) is 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile is N#Cc1ccc(NC2CCCc3ccccc32)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
The InChIKey is SIGMYPMHBALGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2/c18-16-12(10-20)8-9-15(17(16)19)21-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,21H,3,5,7H2.
What are the key properties of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile has a molecular weight of 345.22 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile is sourced from PubChem (CID 107533583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).